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ENAMINE-ZINC03295809

 MMsINC code: MMs01355765
Type: Neutral
Formula: C18H29N3O
SMILES:   O=C(N1CCCc2c1cccc2)CNCCCN(CC)CC
InChI:   InChI=1/C18H29N3O/c1-3-20(4-2)13-8-12-19-15-18(22)21-14-7-10-16-9-5-6-11-17(16)21/h5-6,9,11,19H,3-4,7-8,10,12-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.45 g/mol  logS: -2.38764  SlogP: 2.28727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349877  Sterimol/B1: 2.73765  Sterimol/B2: 3.16323  Sterimol/B3: 4.60532
  Sterimol/B4: 6.78726  Sterimol/L: 18.2733 
 
 Surface and Volume Properties
  Accessible surface: 617.112  Positive charged surface: 463.749  Negative charged surface: 153.363  Volume: 327.875
  Hydrophobic surface: 530.836  Hydrophilic surface: 86.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01355766
ENAMINE-ZINC03295809